2-chlorobenzene-1-sulfonamide

• ChemBase ID: 18840
• Molecular Formular: C6H6ClNO2S
• Molecular Mass: 191.63534
• Monoisotopic Mass: 190.98077712
• SMILES: c1(c(cccc1)Cl)S(=O)(=O)N
• Canonical SMILES: Clc1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)
• InChIKey: JCCBZCMSYUSCFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: O-chlorobenzenesulfonamide
• Synonyms: 2-Chlorobenzenesulfonamide; 2-Chlorobenzenesulphonamide; 2-Chlorobenzenesulfonamide; 2-chlorobenzene-1-sulfonamide; 邻氯苯磺酰胺; 2-氯苯磺酰胺

Database IDs

• CAS Number: 6961-82-6
• EC Number: 230-156-7
• MDL Number: MFCD00051974
• Beilstein Number: 2937540
• PubChem SID: 160982147; 24878332
• PubChem CID: 81410

CALCULATED PROPERTIES

• Acid pKa: 9.137374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1832325
• LogD (pH = 7.4): 1.1763481
• Log P: 1.1833212
• Molar Refractivity: 43.0207 cm^3
• Polarizability: 17.582357 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C; 189-191°C; 189-191°C; 189-193 °C(lit.)
• Hydrophobicity(logP): 0.964

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: ClC6H4SO2NH2

DETAILS

Sigma Aldrich - 538450

Packaging
5, 25 g in glass bottle